3-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 565702
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(onc1CCNCC1(O)CNCCC1)c1ccccc1
• Canonical SMILES: OC1(CNCCc2noc(n2)c2ccccc2)CCCNC1
• InChI: InChI=1S/C16H22N4O2/c21-16(8-4-9-17-11-16)12-18-10-7-14-19-15(22-20-14)13-5-2-1-3-6-13/h1-3,5-6,17-18,21H,4,7-12H2
• InChIKey: SWHWAFHKBWHXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059527
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2003727
• LogD (pH = 7.4): -1.6841964
• Log P: 1.1720744
• Molar Refractivity: 95.3513 cm^3
• Polarizability: 33.3111 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.01
• LOG S: -1.26
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 6